Advances in Quantum Chemistry: Response Theory and Molecular Properties

Advances in Quantum Chemistry: Response Theory and Molecular Properties


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Product Details

ISBN-13: 9780120348503
Publisher: Elsevier Science
Publication date: 12/01/2005
Series: Advances in Quantum Chemistry Series , #50
Pages: 350
Product dimensions: 6.14(w) x 9.21(h) x 0.88(d)

Table of Contents


Jan Linderberg, Scientist, Teacher, Friend.

Poul Jørgensen and his science.

Multi-photon absorption of molecules.

Two-bond spin-spin coupling constants (2hJX-Y) across X-H-Y hydrogen bonds: Some fundamental.

Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2).

Angular symmetry and Hylleraas coordinates in four-body problems.

The rotational g tensor as a benchmark for ab initio molecular property calculations.

Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane (A comparative theoretical and spectroscopic vibrational study).

A theoretical model to calculate fundamental physical parameters for molecule-particle interactions.

Birefringences: A challenge for both theory and experiment.

The ab initio calculation of optical rotation and electronic circular dichroism.

Response of a molecule to adding or removing an electron.

A non-iterative numerical solver of Poisson and Helmholtz equations using high-order finite-element functions.

Some trends in relativistic and electron correlation effects in electric properties of small molecules.

Restricted density functional response theory for open-shell systems.

The multiconfigurational spin-tensor electron propagator method (MCSTEP).

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